MMsINC Database Search


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MMsINC code: MMs00589720

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O

SMILES:

Clc1cc(cc(Cl)c1N)-c1oc2c(n1)cccc2

InChI:

InChI=1/C13H8Cl2N2O/c14-8-5-7(6-9(15)12(8)16)13-17-10-3-1-2-4-11(10)18-13/h1-6H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5063 kcal/mol

Physical Properties
Molecular Weight: 279.126 g/mol	logS: -5.89001	SlogP: 4.3838	Reactive groups: 0

Topological Properties
Globularity: 3.57192e-07	Sterimol/B1: 2.09726	Sterimol/B2: 2.10213	Sterimol/B3: 4.05087
Sterimol/B4: 5.45306	Sterimol/L: 14.473

Surface and Volume Properties
Accessible surface: 466.771	Positive charged surface: 202.651	Negative charged surface: 264.12	Volume: 233.75
Hydrophobic surface: 381.319	Hydrophilic surface: 85.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.